Dipartimento di Scienze Chimiche
Scuola di Dottorato in Scienze e Tecnologie Chimiche e Farmaceutiche

Martedì 30 marzo 2010
Sala Riunioni del Dipartimento di Scienze Chimiche
 
Seminari del prof. Laaksonen - Department of Physical, Inorganic and Structural Chemistry (Stockholms Universitet):
 
h 15:00
Computer Modelling of Carbon Capture and Separation
This talk introduces the phenomena physi- and chemiadsorption and how they appear in capturing of small gaseous particles to an adsorbent surface. It continues with attempts to model a mixture of gases CO2, N2, H2O, the main components in post-combustion emissions and how to selectively capture CO2 from the mixture. It is illustrated how modeling and simulation can be used as an aid in the synthesis and characterization work. Two types of adsorbents have been used: propylamino-grafted mesoporous silica and zeoliteA with a varied K+ and Na+ composition to optimize the selectivity. 
 
h 16:00
Computer Modeling and Simulations of Solubility and Related Phenomena
Computer simulations are applied to compute hydration free energies on organic drug(-related) molecules and metal salts. Alkali halides and in particular daily used NaCl (table salt) is chosen to illustrate the concepts. We will also seek an answer if universal interaction models (potentials) do exit, capable to describe gas, liquid and solid phases accurately.